(5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid

C37H45F2N5O9 — CID 169167726

About (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid

(5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid (PubChem CID 169167726) has the molecular formula C37H45F2N5O9 and a molecular weight of 741.79 g/mol. Its IUPAC name is (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid
• PubChem CID: 169167726
• Molecular Formula: C37H45F2N5O9
• Molecular Weight: 741.79 g/mol
• Exact Mass: 741.32
• IUPAC Name: (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid
• SMILES: Cc1ccc2c(c1F)CCN(C(=O)[C@@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H]1Nc3ccc(F)cc3C1(C)C)C(C)C)[C@@H]2C(=O)N[C@H](C=O)CC(=O)O
• InChI: InChI=1S/C37H45F2N5O9/c1-18(2)30(36(53)44-14-13-22-23(11-9-19(3)29(22)39)31(44)34(51)40-21(17-45)16-28(48)49)43-33(50)26(7-6-8-27(46)47)42-35(52)32-37(4,5)24-15-20(38)10-12-25(24)41-32/h9-12,15,17-18,21,26,30-32,41H,6-8,13-14,16H2,1-5H3,(H,40,51)(H,42,52)(H,43,50)(H,46,47)(H,48,49)/t21-,26-,30-,31-,32+/m0/s1
• InChIKey: LNRZZXUGBJFADD-RTDQGMDBSA-N
• XLogP: 2.51
• TPSA: 211.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.79
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid?

The IUPAC name of (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid (CID 169167726) is (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid.

What is the SMILES notation for (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid?

The canonical SMILES for (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid is Cc1ccc2c(c1F)CCN(C(=O)[C@@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@H]1Nc3ccc(F)cc3C1(C)C)C(C)C)[C@@H]2C(=O)N[C@H](C=O)CC(=O)O.

What is the InChIKey of (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid?

The InChIKey is LNRZZXUGBJFADD-RTDQGMDBSA-N. The full InChI is InChI=1S/C37H45F2N5O9/c1-18(2)30(36(53)44-14-13-22-23(11-9-19(3)29(22)39)31(44)34(51)40-21(17-45)16-28(48)49)43-33(50)26(7-6-8-27(46)47)42-35(52)32-37(4,5)24-15-20(38)10-12-25(24)41-32/h9-12,15,17-18,21,26,30-32,41H,6-8,13-14,16H2,1-5H3,(H,40,51)(H,42,52)(H,43,50)(H,46,47)(H,48,49)/t21-,26-,30-,31-,32+/m0/s1.

What are the key properties of (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid?

(5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid has a molecular weight of 741.79 g/mol, XLogP of 2.51, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[(2S)-1-[(1S)-1-[[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl]-5-fluoro-6-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methyl-1-oxobutan-2-yl]amino]-5-[[(2S)-5-fluoro-3,3-dimethyl-1,2-dihydroindole-2-carbonyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 169167726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).